Details of the Drug

General Information of Drug (ID: DMO9R6T)

Drug Name

9alpha-acetoxy-miller-1(10)Z-enolide

Synonyms

CHEMBL433971

Indication

Disease Entry	ICD 11	Status	REF
Discovery agent	N.A.	Investigative	[1]
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Drug Type

Small molecular drug

Structure

3D MOL

2D MOL

#Ro5 Violations (Lipinski): 0

Molecular Weight (mw)

404.4

Logarithm of the Partition Coefficient (xlogp)

1.2

Rotatable Bond Count (rotbonds)

6

Hydrogen Bond Donor Count (hbonddonor)

1

Hydrogen Bond Acceptor Count (hbondacc)

8

Chemical Identifiers

Formula: C21H24O8
IUPAC Name: [(3aS,4S,5S,6E,11S,11aS)-5-acetyloxy-6-formyl-11-hydroxy-3,10-dimethylidene-2-oxo-4,5,8,9,11,11a-hexahydro-3aH-cyclodeca[b]furan-4-yl] 2-methylprop-2-enoate
Canonical SMILES: CC(=C)C(=O)O[C@H]1[C@@H]2[C@@H]([C@H](C(=C)CC/C=C(\\[C@@H]1OC(=O)C)/C=O)O)OC(=O)C2=C
InChI: InChI=1S/C21H24O8/c1-10(2)20(25)29-19-15-12(4)21(26)28-18(15)16(24)11(3)7-6-8-14(9-22)17(19)27-13(5)23/h8-9,15-19,24H,1,3-4,6-7H2,2,5H3/b14-8-/t15-,16-,17-,18-,19-/m0/s1
InChIKey: QCTYKEDNIPKZDW-QHWUSFJTSA-N

Cross-matching ID

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Nuclear factor NF-kappa-B (NFKB)	TTSXVID	NFKB1_HUMAN ; NFKB2_HUMAN ; TF65_HUMAN ; RELB_HUMAN ; REL_HUMAN	Inhibitor	[1]

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Molecular Interaction Atlas (MIA)

Jump to Detail Molecular Interaction Atlas of This Drug

References

1	Development of a structural model for NF-kappaB inhibition of sesquiterpene lactones using self-organizing neural networks. J Med Chem. 2006 Apr 6;49(7):2241-52.